Data

Tools

Indexes

Applications

Experiments

Open Source Science

Recent Releases of matgl

matgl - v1.3.0

This release includes pretrained molecular potentials and implements the preliminary PyG framework for future development.

What's Changed

  • publish wheel as well as sdist by @dimbleby in https://github.com/materialsvirtuallab/matgl/pull/597
  • Example notebook for fine-tuning M3GNet potential on a customized dataset with DIRECT sampling by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/599
  • pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/materialsvirtuallab/matgl/pull/602
  • First stage for PyG TensorNet implementation done by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/604
  • Update lightning requirement from <=2.5.1 to <=2.5.1.post0 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/606
  • Add element_types kwarg to example notebook by @Andrew-S-Rosen in https://github.com/materialsvirtuallab/matgl/pull/611
  • Update lightning requirement from <=2.5.1.post0 to <=2.6.0.dev20250629 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/610
  • Ruff fix in MGLDataset class by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/614
  • Update lightning requirement from <=2.6.0.dev20250629 to <=2.6.0.dev20250706 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/615
  • pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/materialsvirtuallab/matgl/pull/616
  • TensorNet PyG added by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/617
  • Update lightning requirement from <=2.6.0.dev20250706 to <=2.6.0.dev20250713 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/618
  • Fix the bug in the united test for ase.py by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/621
  • Update lightning requirement from <=2.6.0.dev20250713 to <=2.6.0.dev20250720 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/622
  • Bump nokogiri from 1.18.8 to 1.18.9 in /docs by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/623
  • Update lightning requirement from <=2.6.0.dev20250720 to <=2.6.0.dev20250727 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/624
  • pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/materialsvirtuallab/matgl/pull/627
  • Update lightning requirement from <=2.6.0.dev20250727 to <=2.6.0.dev20250803 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/629
  • Added a dropout argument to the M3GNET constructor by @miicck in https://github.com/materialsvirtuallab/matgl/pull/628
  • Update lightning requirement from <=2.6.0.dev20250803 to <=2.6.0.dev20250810 by @dependabot[bot] in https://github.com/materialsvirtuallab/matgl/pull/631
  • Pretrained molecular potentials from MatGL paper and additional thermostats for ASE MD added by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/633

New Contributors

  • @dimbleby made their first contribution in https://github.com/materialsvirtuallab/matgl/pull/597
  • @miicck made their first contribution in https://github.com/materialsvirtuallab/matgl/pull/628

Full Changelog: https://github.com/materialsvirtuallab/matgl/compare/v1.2.7...v1.3.0

- Python
Published by kenko911 6 months ago

matgl - v1.2.7

  • Use original custom RemoteFile rather than fsspec, which is very finicky with SSL connections.
  • createdirectedlinegraph error handling (@bowen-bd)
  • Update Import Alias for lightning (@jcwang587)
  • Add nvtnosehoover to MD ensemble (@bowen-bd)
  • Allow training of magmom when no line graph presents (@bowen-bd)
  • Allow disable BondGraph in CHGNet (@bowen-bd)

- Python
Published by shyuep 9 months ago

matgl - v1.2.6

  • Fix missing torchdata dependency for Linux.

- Python
Published by shyuep 11 months ago

matgl - v1.2.5

  • Dependency pinning now is platform specific. Linux based systems can now work with latest DGL and torch.

- Python
Published by shyuep 11 months ago

matgl - v1.2.4

  • Dependency pinning now is platform specific. Linux based systems can now work with latest DGL and torch.

- Python
Published by shyuep 11 months ago

matgl - v1.2.1

  • Bug fix for pbc dtype on Windows systems.

- Python
Published by shyuep 11 months ago

matgl - v1.2.0

  • Release of MatPES-based models.
  • Pin DGL and PyTorch dependencies to 2.2.0 to ensure compatibility with Mac.

- Python
Published by shyuep 11 months ago

matgl - v1.1.3

What's Changed

  • Matgl depends on torch==2.2.1 by @Badasper in https://github.com/materialsvirtuallab/matgl/pull/273
  • FrechetCellFilter is added for variable cell relaxation in Relaxer class by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/275
  • Improve the TensorNet model class coverage by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/276
  • Improve SO3Net model class coverage and simplify TensorNet implementation by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/277
  • Improve the coverage in MLP_norm class by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/278
  • Better Documentation for M3GNet potential training with stresses by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/281
  • Improve the implementation of three-body interactions in M3GNet by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/282
  • Optimize the speed of compute3body implementation by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/283
  • Type checking for scheduler is added by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/284
  • Update M3GNet potential training notebook for the demonstrating of obtaining and using element offset by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/288
  • Smooth l1 loss function is added and the united tests are improved. by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/289
  • Merge the predictstructure and featurizestructure into a single method by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/290
  • Remove unnecessary else statement for calculating magmom loss by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/294
  • Bump rexml from 3.2.8 to 3.3.2 in /docs by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/297
  • Bump rexml from 3.3.2 to 3.3.3 in /docs by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/298

New Contributors

  • @Badasper made their first contribution in https://github.com/materialsvirtuallab/matgl/pull/273

Full Changelog: https://github.com/materialsvirtuallab/matgl/compare/v1.1.2...v1.1.3

- Python
Published by kenko911 over 1 year ago

matgl - v1.1.3

What's Changed

  • Matgl depends on torch==2.2.1 by @Badasper in https://github.com/materialsvirtuallab/matgl/pull/273
  • FrechetCellFilter is added for variable cell relaxation in Relaxer class by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/275
  • Improve the TensorNet model class coverage by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/276
  • Improve SO3Net model class coverage and simplify TensorNet implementation by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/277
  • Improve the coverage in MLP_norm class by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/278
  • Better Documentation for M3GNet potential training with stresses by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/281
  • Improve the implementation of three-body interactions in M3GNet by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/282
  • Optimize the speed of compute3body implementation by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/283
  • Type checking for scheduler is added by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/284
  • Update M3GNet potential training notebook for the demonstrating of obtaining and using element offset by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/288
  • Smooth l1 loss function is added and the united tests are improved. by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/289
  • Merge the predictstructure and featurizestructure into a single method by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/290
  • Remove unnecessary else statement for calculating magmom loss by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/294
  • Bump rexml from 3.2.8 to 3.3.2 in /docs by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/297
  • Bump rexml from 3.3.2 to 3.3.3 in /docs by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/298

New Contributors

  • @Badasper made their first contribution in https://github.com/materialsvirtuallab/matgl/pull/273

Full Changelog: https://github.com/materialsvirtuallab/matgl/compare/v1.1.2...v1.1.3

- Python
Published by kenko911 over 1 year ago

matgl - v1.1.2

  • Move AtomRef Fitting to numpy to avoid bug (@BowenD-UCB)
  • NVE ensemble added (@kenko911)
  • Migrate from pytorch_lightning to lightning.

- Python
Published by shyuep over 1 year ago

matgl - v1.1.1

  • Pin dependencies to support latest DGL 2.x. @kenko911

- Python
Published by shyuep almost 2 years ago

matgl - v1.1.0

  • Implementation of CHGnet + pre-trained models. (@BowenD-UCB)

- Python
Published by shyuep almost 2 years ago

matgl - v1.0.0

  • First 1.0.0 release to reflect the maturity of the matgl code! All changes below are the efforts of @kenko911.
  • Equivariant TensorNet and SO3Net are now implemented in MatGL.
  • Refactoring of M3GNetCalculator and M3GNetDataset into generic PESCalculator and MGLDataset for use with all models instead of just M3GNet.
  • Training framework has been unified for all models.
  • ZBL repulsive potentials has been implemented.

- Python
Published by shyuep about 2 years ago

matgl - v0.9.2

  • Added Tensor Placement Calls For Ease of Training with PyTorch Lightning (@melo-gonzo).
  • Allow extraction of intermediate outputs in "embedding", "gc1", "gc2", "gc_3", and "readout" layers for use as atom, bond, and structure features. (@JiQi535)

- Python
Published by shyuep about 2 years ago

matgl - v0.9.1

  • Update Potential version numbers.

- Python
Published by shyuep over 2 years ago

matgl - v0.9.0

  • set pbc_offsift and pos as float64 by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/153
  • Bump pytorch-lightning from 2.0.7 to 2.0.8 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/155
  • add cpu() to avoid crash when using ase with GPU by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/156
  • Added the united test for hessian in test_ase.py to improve the coverage score by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/157
  • AtomRef Updates by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/158
  • Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/160
  • Remove torch.unique for finding the maximum three body index and little cleanup in united tests by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/161
  • Bump pymatgen from 2023.9.2 to 2023.9.10 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/162
  • Add united test for trainer.test and description in the example by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/165
  • Bump pytorch-lightning from 2.0.8 to 2.0.9 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/167
  • Sequence instead of list for inputs by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/169
  • Avoiding crashes for PES training without stresses and update pretrained models by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/168
  • Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/173
  • Allow to choose distribution in xavier_init by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/174
  • An example for the simple training of M3GNet formation energy model is added by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/176
  • Directed line graph by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/178
  • Bump pymatgen from 2023.9.25 to 2023.10.4 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/180
  • Bump torch from 2.0.1 to 2.1.0 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/181
  • Bump pymatgen from 2023.10.4 to 2023.10.11 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/183
  • add testing to m3gnet potential training example by @lbluque in https://github.com/materialsvirtuallab/matgl/pull/179
  • Update Training a MEGNet Formation Energy Model with PyTorch Lightnin… by @1152041831 in https://github.com/materialsvirtuallab/matgl/pull/185
  • Bump pymatgen from 2023.10.11 to 2023.11.12 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/187
  • dEdLat contribution for stress calculations is added and Universal Potentials are updated by @kenko911 in https://github.com/materialsvirtuallab/matgl/pull/189
  • Bump torch from 2.1.0 to 2.1.1 by @dependabot in https://github.com/materialsvirtuallab/matgl/pull/190

- Python
Published by shyuep over 2 years ago

matgl - v0.8.5

  • Bug fix for np.meshgrid. (@kenko911)

- Python
Published by shyuep over 2 years ago

matgl - v0.8.4

  • Bug fix for np.meshgrid. (@kenko911)

- Python
Published by shyuep over 2 years ago

matgl - v0.8.3

  • Extend the functionality of ASE-interface for molecular systems and include more different ensembles. (@kenko911)
  • Improve the dgl graph construction and fix the if statements for stress and atomwise training. (@kenko911)
  • Refactored MEGNetDataset and M3GNetDataset classes with optimizations.

- Python
Published by shyuep over 2 years ago

matgl - v0.8.2

  • Add site-wise predictions for Potential. (@lbluque)
  • Enable CLI tool to be used for multi-fidelity models. (@kenko911)
  • Minor fix for model version for DIRECT model.

- Python
Published by shyuep over 2 years ago

matgl - v0.8.1

  • Fixed bug with loading of models trained with GPUs.
  • Updated default model for relaxations to be the M3GNet-MP-2021.2.8-DIRECT-PES model.

- Python
Published by shyuep over 2 years ago

matgl - v0.8.1

  • Fixed bug with loading of models trained with GPUs.
  • Updated default model for relaxations to be the M3GNet-MP-2021.2.8-DIRECT-PES model.

- Python
Published by shyuep over 2 years ago

matgl - v0.8.0

  • Fix a bug with use of set2set in M3Gnet implementation that affected intensive models such as the formation energy model. M3GNet model version is updated to 2 to invalidate previous models. Note that PES models are unaffected. (@kenko911)

- Python
Published by shyuep over 2 years ago

matgl - v0.7.1

  • Minor optimizations for memory and isolated atom training (@kenko911)

- Python
Published by shyuep over 2 years ago

matgl - v0.7.0

  • MatGL now supports structures with isolated atoms. (@JiQi535)
  • Fourier expansion layer and generalize cutoff polynomial. (@lbluque)
  • Radial bessel (zeroth order bessel). (@lbluque)

- Python
Published by shyuep over 2 years ago

matgl - v0.6.2

  • Simple CLI tool mgl added.

- Python
Published by shyuep over 2 years ago

matgl - v0.6.1

  • Bug fix for training loss_fn.

- Python
Published by shyuep over 2 years ago

matgl - v0.6.0

  • Refactoring of training utilities. Added example for training an M3GNet potential.

- Python
Published by shyuep over 2 years ago

matgl - v0.5.6

  • Minor internal refactoring of basis expansions into _basis.py. (@lbluque)

- Python
Published by shyuep over 2 years ago

matgl - v0.5.5

Change Log

- Python
Published by shyuep over 2 years ago

matgl - v0.5.4

Change Log

- Python
Published by shyuep over 2 years ago

matgl - v0.5.3

Changelog

- Python
Published by shyuep over 2 years ago

matgl - v0.5.2

Changelog

- Python
Published by shyuep over 2 years ago

matgl - v0.5.1

Changelog

- Python
Published by shyuep over 2 years ago

matgl - v0.5.0

Changelog

- Python
Published by shyuep over 2 years ago

matgl - v0.4.0

Changelog

- Python
Published by shyuep over 2 years ago

matgl - v0.3.0

Changelog

- Python
Published by shyuep almost 3 years ago

matgl - v0.2.1

Changelog

- Python
Published by shyuep almost 3 years ago

matgl - v0.2.0

Changelog

- Python
Published by shyuep almost 3 years ago

matgl - v0.1.0

Changelog

- Python
Published by shyuep almost 3 years ago